N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

C28H30F3N7O4 — CID 11157546

About N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide

N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (PubChem CID 11157546) has the molecular formula C28H30F3N7O4 and a molecular weight of 585.59 g/mol. Its IUPAC name is N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• PubChem CID: 11157546
• Molecular Formula: C28H30F3N7O4
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.23
• IUPAC Name: N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)N(c2cc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(NC)nc21
• InChI: InChI=1S/C28H30F3N7O4/c1-4-37-24-18(15-33-26(32-2)35-24)16-38(27(37)40)22-12-20(13-23(14-22)41-3)34-25(39)17-9-19(28(29,30)31)11-21(10-17)36-5-7-42-8-6-36/h9-15H,4-8,16H2,1-3H3,(H,34,39)(H,32,33,35)
• InChIKey: FKNFISNRYSICQS-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide (CID 11157546) is N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is CCN1C(=O)N(c2cc(NC(=O)c3cc(N4CCOCC4)cc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(NC)nc21.

What is the InChIKey of N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

The InChIKey is FKNFISNRYSICQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O4/c1-4-37-24-18(15-33-26(32-2)35-24)16-38(27(37)40)22-12-20(13-23(14-22)41-3)34-25(39)17-9-19(28(29,30)31)11-21(10-17)36-5-7-42-8-6-36/h9-15H,4-8,16H2,1-3H3,(H,34,39)(H,32,33,35).

What are the key properties of N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide?

N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide has a molecular weight of 585.59 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-ethyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-morpholin-4-yl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 11157546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).